6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol

C10H15IO3 — CID 71341214

IUPAC6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
SMILESCCOC(C#CC=C(I)CO)OCC
InChIInChI=1S/C10H15IO3/c1-3-13-10(14-4-2)7-5-6-9(11)8-12/h6,10,12H,3-4,8H2,1-2H3
InChIKeyMNQAMJDPVQYTBF-UHFFFAOYSA-N
MW310.13 g/mol
LogP1.70
Rot. Bonds5

About 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol

6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol (PubChem CID 71341214) has the molecular formula C10H15IO3 and a molecular weight of 310.13 g/mol. Its IUPAC name is 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol.

Molecular Properties

Compound Name6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
PubChem CID71341214
Molecular FormulaC10H15IO3
Molecular Weight310.13 g/mol
Exact Mass310.01
IUPAC Name6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
SMILESCCOC(C#CC=C(I)CO)OCC
InChIInChI=1S/C10H15IO3/c1-3-13-10(14-4-2)7-5-6-9(11)8-12/h6,10,12H,3-4,8H2,1-2H3
InChIKeyMNQAMJDPVQYTBF-UHFFFAOYSA-N
XLogP1.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol?
The IUPAC name of 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol (CID 71341214) is 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol.
What is the SMILES notation for 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol?
The canonical SMILES for 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol is CCOC(C#CC=C(I)CO)OCC.
What is the InChIKey of 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol?
The InChIKey is MNQAMJDPVQYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO3/c1-3-13-10(14-4-2)7-5-6-9(11)8-12/h6,10,12H,3-4,8H2,1-2H3.
What are the key properties of 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol?
6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol has a molecular weight of 310.13 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol is sourced from PubChem (CID 71341214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).